Strong toxic gas detection on Penta-BCP monolayers: insights from DFT calculations

Rapid and accurate detection of toxic gases remains important for
industrial safety and environmental well-being. This study examines the
potential of penta-BCP monolayer as a high-performance toxic gas sensor
utilizing the robust framework of density functional theory (DFT).
Penta-BCP exhibits strong and selective interactions with specific toxic
gas molecules, including CO, NO, and NO2. This results in the remarkable
ability to readily capture these harmful gases while demonstrating minimal
interaction with non-toxic counterparts such as H2, N2, CO2, and CH4,
underlining its exceptional selectivity. Furthermore, penta-BCP has a
significantly shorter recovery time for NO and NO2 gases compared to
penta-BCN, which has a similar structure. These findings collectively
position penta-BCP as a frontrunner for the next generation of toxic gas
sensors, paving the way for enhanced environmental monitoring and improved
public health protection.